BindingDB logo
myBDB logout

PubMed code 2918496

Compile data set for download or QSAR
Found 3 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Similars
DrugBank
MMDB
PDB
PubMed
n/an/a 20n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against dihydrofolate reductase (DHFR), isolated from MTX-resistant WI-L2 cells

J Med Chem 32: 517-20 (1989)


BindingDB Entry DOI: 10.7270/Q2RN36TC
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50010935
PNG
(2-{4-[(4-Amino-pteridin-6-ylmethyl)-amino]-benzoyl...)
Show SMILES Nc1ncnc2ncc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)nc12
Show InChI InChI=1S/C19H19N7O5/c20-16-15-17(24-9-23-16)22-8-12(25-15)7-21-11-3-1-10(2-4-11)18(29)26-13(19(30)31)5-6-14(27)28/h1-4,8-9,13,21H,5-7H2,(H,26,29)(H,27,28)(H,30,31)(H2,20,22,23,24)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 1.90E+4n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against dihydrofolate reductase (DHFR), isolated from MTX-resistant WI-L2 cells

J Med Chem 32: 517-20 (1989)


BindingDB Entry DOI: 10.7270/Q2RN36TC
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50010936
PNG
(2-{4-[(4-Amino-2-methyl-pteridin-6-ylmethyl)-amino...)
Show SMILES Cc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cnc2n1
Show InChI InChI=1S/C20H21N7O5/c1-10-24-17(21)16-18(25-10)23-9-13(26-16)8-22-12-4-2-11(3-5-12)19(30)27-14(20(31)32)6-7-15(28)29/h2-5,9,14,22H,6-8H2,1H3,(H,27,30)(H,28,29)(H,31,32)(H2,21,23,24,25)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Compound was tested for its inhibitory activity against dihydrofolate reductase (DHFR), isolated from MTX-resistant WI-L2 cells

J Med Chem 32: 517-20 (1989)


BindingDB Entry DOI: 10.7270/Q2RN36TC
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%